Comparison of Space-Charge Formation at Grain Boundaries in Proton-Conducting BaZrO3 and BaCeO3
作者： Anders Lindman , Edit E. Helgee , Göran Wahnström
DOI: 10.1021/ACS.CHEMMATER.7B02829
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摘要: Acceptor-doped BaZrO3 (BZO) and BaCeO3 (BCO) both exhibit considerable bulk proton conductivity, which makes them suitable as electrolytes in electrochemical devices. However, these materials display high grain-boundary (GB) resistance that severely limits the overall transport polycrystalline samples. This effect has been attributed to presence of space charges at GBs, form because segregation protons charged oxygen vacancies. blocking behavior is less prominent BCO, but contrast BZO, BCO suffers from poor chemical stability. The aim with present work elucidate why GBs BZO are more resistive than BCO. We use density-functional theory (DFT) calculations study vacancy several find energy quite similar while tendency for larger compared not related p...
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